4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid

C12H14N2O3

CAS107144-30-9
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
107144-30-9
EC Number
413-120-7
UN Number
3077
Index Number
607-322-00-6
PubChem CID
15374885

Physical-chemical properties

Molecular Formula
C12H14N2O3
Molar Mass
234.25 g/mol
IUPAC Name
4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid

Chemical Identifiers

InChI
InChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)
InChI Key
RZSMYBKVQYILRO-UHFFFAOYSA-N

Overview

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid (CAS 107144-30-9) is an organic compound featuring a pyrazolidinone ring system attached to a benzoic acid moiety. This specialized chemical intermediate belongs to the family of substituted benzoic acids with heterocyclic substituents, characterized by its unique 4,4-dimethyl-3-oxopyrazolidin-1-yl functional group. With a molecular formula of C12H14N2O3 and molecular weight of 234.25 g/mol, this compound represents an important building block in organic synthesis and pharmaceutical chemistry. The molecule combines the reactivity of a carboxylic acid group with the structural complexity of a dimethylated pyrazolidinone ring, offering versatile synthetic possibilities. From a safety perspective, this compound is classified under the GHS system with pictograms GHS07 and GHS09, indicating both health hazards and environmental concerns. It carries classifications of Acute Tox. 4 and Aquatic Chronic 2, requiring appropriate handling precautions including personal protective equipment and environmental safeguards. The compound falls under ADR Class 9 for transportation purposes, designating it as a miscellaneous dangerous substance. The primary industrial applications include its use as a pharmaceutical intermediate in drug synthesis, particularly in the development of compounds targeting specific biological pathways. It also serves as a specialty chemical in advanced materials research and as a synthetic building block for more complex molecular architectures. Unlike simpler compounds such as diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate, this pyrazolidinone derivative offers unique structural features that enable specific synthetic transformations. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial and research applications.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H411

Toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Ingestion

Harmful

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name4-(4,4-Dimethyl-3-oxopyrazolidin-1-yl)benzoesäure
Marine PollutantNo

Frequently Asked Questions

What is 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid is a synthetic organic compound with molecular formula C12H14N2O3 and CAS number 107144-30-9. This chemical features a benzoic acid moiety linked to a substituted pyrazolidinone ring system. With a molecular weight of 234.25 g/mol, it belongs to the class of aromatic carboxylic acid derivatives containing a heterocyclic nitrogen-containing ring structure.

What are the physicochemical properties of 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid is a solid organic compound at room temperature with a molecular weight of 234.25 g/mol. The presence of both carboxylic acid and amide functional groups suggests moderate polarity and potential for hydrogen bonding. Its solubility characteristics would typically favor polar protic solvents due to the carboxylic acid group, while the aromatic ring provides some lipophilic character to the molecule.

What is 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid used for?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid serves as a chemical intermediate in pharmaceutical and fine chemical synthesis. Its unique structural features, combining a carboxylic acid functionality with a pyrazolidinone ring system, make it valuable for developing bioactive compounds. The molecule is typically used in research applications, medicinal chemistry programs, and as a building block for more complex pharmaceutical intermediates requiring specific structural motifs.

How to handle 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid safely?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid requires careful handling as it is classified as Acute Tox. 4 with GHS07 pictogram. Wear appropriate personal protective equipment including safety glasses, gloves, and lab coat. Work in well-ventilated areas or under fume hood to minimize inhalation exposure. Avoid skin and eye contact, and prevent ingestion. Follow good laboratory practices and ensure proper training before handling this material.

How to store 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid correctly?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid should be stored in a cool, dry place away from direct sunlight and heat sources. Keep containers tightly closed to prevent moisture absorption and contamination. Store separately from incompatible materials such as strong oxidizing agents and bases. Ensure storage areas are well-ventilated and equipped with appropriate spill containment measures. Maintain proper inventory records and follow first-in-first-out rotation principles.

What to do in case of contact with 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid?

Skin contact with 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid requires immediate removal of contaminated clothing and thorough washing with soap and water. For eye contact, flush immediately with clean water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete first aid procedures.

How to dispose of 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid properly?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid must be disposed of according to local, national, and international environmental regulations. As a compound with Aquatic Chronic 2 classification, it requires special attention to prevent environmental contamination. Contact licensed waste disposal companies for proper treatment and disposal. Never discharge into drains, waterways, or soil. Maintain proper documentation of waste disposal activities and follow waste classification requirements.

How to transport 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid is classified as ADR Class 9, Packaging Group III for transportation purposes. This classification indicates it is a miscellaneous dangerous substance requiring appropriate packaging, labeling, and documentation. Use UN-approved packaging and ensure proper marking with UN identification numbers. Transport vehicles must comply with ADR regulations, and drivers require appropriate training and certification for dangerous goods transportation.

Is 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid subject to special regulations?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid falls under REACH regulation for chemical registration and safety assessment in Europe. It requires CLP classification labeling with Warning signal word and GHS07/GHS09 pictograms. The substance is not currently listed as SVHC (Substance of Very High Concern). Users must comply with occupational exposure limits, environmental protection requirements, and maintain safety data sheets throughout the supply chain.

Where to buy 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid in Europe?

4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid is available through OYSI, a trusted European distributor of specialty chemicals. OYSI provides high-quality chemical products with proper documentation, safety data sheets, and regulatory compliance. As an established European supplier, OYSI ensures reliable supply chains and technical support for customers requiring this specialized chemical intermediate. Contact OYSI directly for availability, specifications, and procurement information.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.